(3R,4R)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3,4-dimethylpyrrolidin-3-ol

• ChemBase ID: 444067
• Molecular Formular: C10H16N2O2S
• Molecular Mass: 228.31124
• Monoisotopic Mass: 228.09324876
• SMILES: c1(N2C[C@@]([C@@H](C2)C)(O)C)nc(cs1)CO
• Canonical SMILES: OCc1csc(n1)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C10H16N2O2S/c1-7-3-12(6-10(7,2)14)9-11-8(4-13)5-15-9/h5,7,13-14H,3-4,6H2,1-2H3/t7-,10+/m1/s1
• InChIKey: LCCLFGGGSHJVKR-XCBNKYQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3,4-dimethylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3,4-dimethylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3,4-dimethyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.838297
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.75625044
• LogD (pH = 7.4): 0.7564519
• Log P: 0.75645465
• Molar Refractivity: 59.3755 cm^3
• Polarizability: 22.694572 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.98
• LOG S: -0.03
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2